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Fluorine impurities at CeO2(111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidation
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 146, no 4, 044703Article in journal (Refereed) Published
Abstract [en]

We investigate the effects of anion doping with fluorine impurities on the chemistry of the CeO2 (111) facet, using the results of DFT+U calculations. We consider three prototypical processes: the formation of oxygen vacancies, the adsorption of O-2 and H2O molecules, and the re-oxidation of the surface with fragments of the two molecules. We find that the first two of these processes are not strongly affected, but that the presence of F lowers the energy gained in the re-oxidation of the surface in comparison to the healing of an oxygen vacancy, by 1.47 eV in the case of O-2 (provided that the F is part of a cluster) and by 0.92 eV in the case of H2O. Based on these results, we suggest that F could enhance the redox chemistry of ceria by toggling between being in the surface and on the surface, effectively facilitating the release of lattice O by acting as a "place holder" for it. Finally, we find that the desorption of F as either 1/2 F-2 or HF is energetically unfavourable, suggesting that F doped ceria should be stable in the presence of O-2 and H2O.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2017. Vol. 146, no 4, 044703
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-319652DOI: 10.1063/1.4973239ISI: 000394520200039PubMedID: 28147533OAI: oai:DiVA.org:uu-319652DiVA: diva2:1087507
Funder
Swedish Research CouncilThe Swedish Foundation for International Cooperation in Research and Higher Education (STINT)eSSENCE - An eScience CollaborationEU, European Research Council, CM1104
Available from: 2017-04-07 Created: 2017-04-07 Last updated: 2017-04-07Bibliographically approved

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